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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3PHCH3 (dimethylphosphine)
1A' CS
1910171554
InChI=1S/C2H7P/c1-3-2/h3H,1-2H3 INChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N
TPSSh/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0379 |
-0.6683 |
0.0000 |
|
-0.0347 |
-0.6674 |
-0.0379 |
| H2 |
1.3587 |
-0.9314 |
0.0000 |
|
-0.0483 |
-0.9301 |
1.3587 |
| C3 |
-0.0379 |
0.5305 |
1.4321 |
|
1.4577 |
0.4555 |
-0.0379 |
| C4 |
-0.0379 |
0.5305 |
-1.4321 |
|
-1.4027 |
0.6041 |
-0.0379 |
| H5 |
-1.0327 |
0.9781 |
1.5228 |
|
1.5715 |
0.8978 |
-1.0327 |
| H6 |
-1.0327 |
0.9781 |
-1.5228 |
|
-1.4701 |
1.0557 |
-1.0327 |
| H7 |
0.1647 |
-0.0147 |
2.3592 |
|
2.3552 |
-0.1370 |
0.1647 |
| H8 |
0.1647 |
-0.0147 |
-2.3592 |
|
-2.3567 |
0.1077 |
0.1647 |
| H9 |
0.7005 |
1.3316 |
1.3234 |
|
1.3906 |
1.2612 |
0.7005 |
| H10 |
0.7005 |
1.3316 |
-1.3234 |
|
-1.2525 |
1.3984 |
0.7005 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4212 |
1.8677 |
1.8677 |
2.4534 |
2.4534 |
2.4564 |
2.4564 |
2.5092 |
2.5092 |
| H2 |
1.4212 |
| 2.4777 |
2.4777 |
3.4182 |
3.4182 |
2.7985 |
2.7985 |
2.7029 |
2.7029 |
| C3 |
1.8677 |
2.4777 |
| 2.8643 |
1.0946 |
3.1499 |
1.0944 |
3.8357 |
1.0949 |
2.9631 |
| C4 |
1.8677 |
2.4777 |
2.8643 |
| 3.1499 |
1.0946 |
3.8357 |
1.0944 |
2.9631 |
1.0949 |
| H5 |
2.4534 |
3.4182 |
1.0946 |
3.1499 |
| 3.0457 |
1.7660 |
4.1820 |
1.7800 |
3.3510 |
| H6 |
2.4534 |
3.4182 |
3.1499 |
1.0946 |
3.0457 |
| 4.1820 |
1.7660 |
3.3510 |
1.7800 |
| H7 |
2.4564 |
2.7985 |
1.0944 |
3.8357 |
1.7660 |
4.1820 |
| 4.7183 |
1.7811 |
3.9573 |
| H8 |
2.4564 |
2.7985 |
3.8357 |
1.0944 |
4.1820 |
1.7660 |
4.7183 |
| 3.9573 |
1.7811 |
| H9 |
2.5092 |
2.7029 |
1.0949 |
2.9631 |
1.7800 |
3.3510 |
1.7811 |
3.9573 |
| 2.6467 |
| H10 |
2.5092 |
2.7029 |
2.9631 |
1.0949 |
3.3510 |
1.7800 |
3.9573 |
1.7811 |
2.6467 |
|
Maximum atom distance is 4.7183Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
100.135 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.026 |
|
P1 |
C3 |
H7 |
109.254 |
|
P1 |
C3 |
H9 |
113.169 |
|
P1 |
C4 |
H6 |
109.026 |
|
P1 |
C4 |
H8 |
109.254 |
|
P1 |
C4 |
H10 |
113.169 |
|
H2 |
P1 |
C3 |
96.824 |
|
H2 |
P1 |
C4 |
96.824 |
|
H5 |
C3 |
H7 |
107.564 |
|
H5 |
C3 |
H9 |
108.781 |
|
H6 |
C4 |
H8 |
107.564 |
|
H6 |
C4 |
H10 |
108.781 |
|
H7 |
C3 |
H9 |
108.895 |
|
H8 |
C4 |
H10 |
108.895 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.